OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of APOATROPIN


Physiochemical Properties
Molecular Weight 271.36 nRot 3
Heavy Atom Molecular Weight 250.192 nRig 17
Exact Molecular Weight 271.157 nRing 3
Solubility: LogS -2.715 nHRing 2
Solubility: LogP 2.906 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 2
No. of Carbon atom 17 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 45.0967
nHD 0 BPOL 25.3813
Medicinal Chemistry Properties
QED 0.625
Synth 3.859
Natural Product Likeliness 0.947
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.039
Pgp-sub 0.007
HIA 0.014
CACO-2 -4.807
Distribution
MDCK 0.000021
BBB 0.964
PPB 0.496637
VDSS 6.632
Metabolism
FU 0.347384
CYP1A2-inh 0.109
CYP1A2-sub 0.182
CYP2c19-inh 0.076
CYP2c19-sub 0.849
CYP2c9-inh 0.085
CYP2c9-sub 0.082
CYP2d6-inh 0.978
CYP2d6-sub 0.784
CYP3a4-inh 0.032
CYP3a4-sub 0.743
Excretion
CL 10.689
T12 0.313
Toxicity
hERG 0.925
Ames 0.044
ROA 0.426
SkinSen 0.447
Carcinogencity 0.135
EI 0.011
Respiratory 0.521
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.569857
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A database of all the medicinal plants having PAN India presence.
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